(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol

C9H17N3O2 — CID 106104702

IUPAC(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol
SMILESCn1ccc(CCNC[C@H](O)CO)n1
InChIInChI=1S/C9H17N3O2/c1-12-5-3-8(11-12)2-4-10-6-9(14)7-13/h3,5,9-10,13-14H,2,4,6-7H2,1H3/t9-/m0/s1
InChIKeyFXARZUSPLOYEPJ-VIFPVBQESA-N
MW199.25 g/mol
LogP-1.09
Rot. Bonds6

About (2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol

(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol (PubChem CID 106104702) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol
PubChem CID106104702
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol
SMILESCn1ccc(CCNC[C@H](O)CO)n1
InChIInChI=1S/C9H17N3O2/c1-12-5-3-8(11-12)2-4-10-6-9(14)7-13/h3,5,9-10,13-14H,2,4,6-7H2,1H3/t9-/m0/s1
InChIKeyFXARZUSPLOYEPJ-VIFPVBQESA-N
XLogP-1.09
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate
CID 114144039
2,2-dimethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 106104206
1-(cyclopropylmethoxy)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propan-2-ol
CID 106104833
2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol
CID 106104586
1-(2,6-difluorophenyl)-2-[2-(1-methylpyrazol-3-yl)ethylamino]ethanol
CID 106104708
1-(2-methylcyclohexyl)oxy-3-[2-(1-methylpyrazol-3-yl)ethylamino]propan-2-ol
CID 106104795
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
2,2-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 104626821
N-[2-(1-methylpyrazol-3-yl)ethyl]prop-2-yn-1-amine
CID 106104362
1-(2-methylpropylamino)-3-(1-methylpyrazol-3-yl)propan-2-ol
CID 82871126
N',N'-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]ethane-1,2-diamine
CID 106104819
2-hydroxy-2-methyl-3-[2-(1-methylpyrazol-3-yl)ethylamino]propanoic acid
CID 106104661

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol (CID 106104702) is (2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol is Cn1ccc(CCNC[C@H](O)CO)n1.
What is the InChIKey of (2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol?
The InChIKey is FXARZUSPLOYEPJ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17N3O2/c1-12-5-3-8(11-12)2-4-10-6-9(14)7-13/h3,5,9-10,13-14H,2,4,6-7H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol?
(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol has a molecular weight of 199.25 g/mol, XLogP of -1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol is sourced from PubChem (CID 106104702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).